2-hydroxy-N-({1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 510626
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H26N2O3/c1-13-8-14(5-6-16(13)22-2)10-19-7-3-4-15(11-19)9-18-17(21)12-20/h5-6,8,15,20H,3-4,7,9-12H2,1-2H3,(H,18,21)
• InChIKey: VAOWXHVZBFKVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-{[1-(4-methoxy-3-methylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.63249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.028044
• LogD (pH = 7.4): -0.31777242
• Log P: 0.9853265
• 摩尔折射率: 87.3521 cm^3
• 极化性: 33.807785 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6